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Arthrofactin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bdd90c30-f17a-411d-8022-feb23bb2486f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3S,6S,9S,12R,15S,18R,21R,24R,27R,30R,33R)-6,9-bis[(2S)-butan-2-yl]-3-(carboxymethyl)-37-heptyl-27-[(1S)-1-hydroxyethyl]-12,18-bis(hydroxymethyl)-15,21,24,33-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecazacycloheptatriacont-30-yl]acetic acid
SMILES (Canonical) CCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(=O)O)C(C)CC)C(C)CC)CO)CC(C)C)CO)CC(C)C)CC(C)C)C(C)O)CC(=O)O)CC(C)C
SMILES (Isomeric) CCCCCCCC1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(=O)O)[C@@H](C)CC)[C@@H](C)CC)CO)CC(C)C)CO)CC(C)C)CC(C)C)[C@H](C)O)CC(=O)O)CC(C)C
InChI InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/t36-,37-,38-,39?,40+,41+,42-,43+,44+,45-,46+,47+,51-,52-,53+/m0/s1
InChI Key HXMCERBOSXQYRH-KSVGBCIHSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C64H111N11O20
Molecular Weight 1354.60 g/mol
Exact Mass 1353.80068497 g/mol
Topological Polar Surface Area (TPSA) 482.00 Ų
XlogP 5.60
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 25

Synonyms

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CHEBI:80022
Q27149168

2D Structure

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2D Structure of Arthrofactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6184 61.84%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6307 63.07%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.8871 88.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9434 94.34%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.8236 82.36%
CYP3A4 substrate + 0.6328 63.28%
CYP2C9 substrate - 0.5881 58.81%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.6491 64.91%
CYP2C9 inhibition - 0.9432 94.32%
CYP2C19 inhibition - 0.9337 93.37%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.9389 93.89%
CYP2C8 inhibition - 0.6063 60.63%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6260 62.60%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7977 79.77%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6655 66.55%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5449 54.49%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6314 63.14%
Acute Oral Toxicity (c) III 0.6949 69.49%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding + 0.5214 52.14%
Glucocorticoid receptor binding + 0.6552 65.52%
Aromatase binding + 0.6792 67.92%
PPAR gamma + 0.7517 75.17%
Honey bee toxicity - 0.8706 87.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5445 54.45%
Fish aquatic toxicity - 0.4938 49.38%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 95.26% 89.63%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.67% 90.24%
CHEMBL299 P17252 Protein kinase C alpha 94.34% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.06% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.76% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.31% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 93.02% 97.79%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.48% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.59% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.18% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.48% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.93% 91.11%
CHEMBL209 P07477 Trypsin I 89.17% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.92% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.38% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.29% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL2443 P49862 Kallikrein 7 86.99% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.85% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.80% 96.90%
CHEMBL1801 P00747 Plasminogen 86.72% 92.44%
CHEMBL4071 P08311 Cathepsin G 85.16% 94.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.44% 92.88%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 84.40% 94.55%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.33% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.64% 90.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.30% 92.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.70% 88.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.51% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.65% 97.14%
CHEMBL3524 P56524 Histone deacetylase 4 80.63% 92.97%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.30% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 23724538
LOTUS LTS0015892
wikiData Q27149168